[Ifeffit] modeling anti-site disorder

Shashwat shashwat.iitb at gmail.com
Fri Nov 6 20:37:53 CST 2009

Dear All,

I am studying the local disorder caused in CoGa alloy (B2: CsCl structure)
due to ball-milling; it is expected that Ga atoms substitute most of the Co
atoms in the Co sublattice after prolonged milling. In order to model this
"anti-site" disorder (occupation of Ga atoms on the Co sites) in ATOMS, I am
considering to change the occupancies at the corresponding sites as given

Before ball-milling:

site a: occupancy of Ga = 1
site b: occupancy of Co = 1

(standard .cif data)

After ball-milling (assuming 80% anti-site concentration):

 site a: occupancy of Ga = 0.2 (plus compensating vacancies)
 site b: occupancy of Co = 0.2
site b: occupancy of Ga = 0.8

Could anyone suggest if this approach is reasonable.

Many thanks ...


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20091106/fdb79892/attachment.html>

More information about the Ifeffit mailing list